12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C87H70N2O — CID 20710143

IUPAC12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESC/C=C/c1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c(/C=C/c2ccc(-c3c4ccc(OCCCCCCCC)cc4c(-c4ccc(C)cc4)c4ccc(C)cc34)cc2)cc1-n1c2ccc3ccccc3c2c2c3ccccc3ccc21
InChIInChI=1S/C87H70N2O/c1-5-7-8-9-10-19-51-90-67-44-46-73-75(55-67)83(63-35-29-56(3)30-36-63)72-45-31-57(4)52-74(72)82(73)64-37-32-58(33-38-64)34-39-66-54-80(88-76-47-40-59-21-11-15-25-68(59)84(76)85-69-26-16-12-22-60(69)41-48-77(85)88)65(20-6-2)53-81(66)89-78-49-42-61-23-13-17-27-70(61)86(78)87-71-28-18-14-24-62(71)43-50-79(87)89/h6,11-18,20-50,52-55H,5,7-10,19,51H2,1-4H3/b20-6+,39-34+
InChIKeyVENFGXROTKSJOU-YPUBDVLDSA-N
MW1159.53 g/mol
LogP24.69
Rot. Bonds15

About 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 20710143) has the molecular formula C87H70N2O and a molecular weight of 1159.53 g/mol. Its IUPAC name is 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID20710143
Molecular FormulaC87H70N2O
Molecular Weight1159.53 g/mol
Exact Mass1158.55
IUPAC Name12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESC/C=C/c1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c(/C=C/c2ccc(-c3c4ccc(OCCCCCCCC)cc4c(-c4ccc(C)cc4)c4ccc(C)cc34)cc2)cc1-n1c2ccc3ccccc3c2c2c3ccccc3ccc21
InChIInChI=1S/C87H70N2O/c1-5-7-8-9-10-19-51-90-67-44-46-73-75(55-67)83(63-35-29-56(3)30-36-63)72-45-31-57(4)52-74(72)82(73)64-37-32-58(33-38-64)34-39-66-54-80(88-76-47-40-59-21-11-15-25-68(59)84(76)85-69-26-16-12-22-60(69)41-48-77(85)88)65(20-6-2)53-81(66)89-78-49-42-61-23-13-17-27-70(61)86(78)87-71-28-18-14-24-62(71)43-50-79(87)89/h6,11-18,20-50,52-55H,5,7-10,19,51H2,1-4H3/b20-6+,39-34+
InChIKeyVENFGXROTKSJOU-YPUBDVLDSA-N
XLogP24.69
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.53
LogP ≤ 524.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methyl-2-[3-(naphthalen-2-yloxy)-propyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 44350897
7-[9-(4-Carbamimidoyl-phenyl)-9H-carbazol-2-yloxymethyl]-naphthalene-2-carboxamidine
CID 44385865
Carbazole deriv. 4
CID 5330878
6,7-Dimethyl-2-(3-phenoxyphenyl)-4-phenylquinoline
CID 134156187
Ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate
CID 52942031
9-Methoxy-12-phenylbenzo[b]acridine;hydrochloride
CID 137653609
rel-2a(2),2a(2)a(2)a(2)-[(1R,2R)-1,2-Cyclohexanediylbis(methyleneoxy)]bis[3-(9H-carbazol-9-yl)-5-methyl[1,1a(2)-biphenyl]-2-ol
CID 58219174
6,11-Dihydro-5H-naphtho[2,1-a]carbazol-2-yl methyl ether
CID 4663582
9-(4-(4-(10-(4-(4-(3,6-Dimethoxy-9H-carbazol-9-yl)butoxy)phenyl)-9-anthryl)phenoxy)butyl)-3,6-dimethoxy-9H-carbazole
CID 374568
1-[4-(2-Fluorophenylmethoxy)phenyl]-3-phenyl-benzo[f]quinoline
CID 129763937
2-[4-[(E)-2-[3-[[5-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]-1-ethylindol-3-yl]-phenylmethyl]-1-ethylindol-5-yl]-1-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 172446692
2-[4-[(Z)-2-[3-[[5-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]-1-ethylindol-3-yl]-phenylmethyl]-1-ethylindol-5-yl]-1-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 172451552

Frequently Asked Questions

What is the IUPAC name of 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 20710143) is 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is C/C=C/c1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c(/C=C/c2ccc(-c3c4ccc(OCCCCCCCC)cc4c(-c4ccc(C)cc4)c4ccc(C)cc34)cc2)cc1-n1c2ccc3ccccc3c2c2c3ccccc3ccc21.
What is the InChIKey of 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is VENFGXROTKSJOU-YPUBDVLDSA-N. The full InChI is InChI=1S/C87H70N2O/c1-5-7-8-9-10-19-51-90-67-44-46-73-75(55-67)83(63-35-29-56(3)30-36-63)72-45-31-57(4)52-74(72)82(73)64-37-32-58(33-38-64)34-39-66-54-80(88-76-47-40-59-21-11-15-25-68(59)84(76)85-69-26-16-12-22-60(69)41-48-77(85)88)65(20-6-2)53-81(66)89-78-49-42-61-23-13-17-27-70(61)86(78)87-71-28-18-14-24-62(71)43-50-79(87)89/h6,11-18,20-50,52-55H,5,7-10,19,51H2,1-4H3/b20-6+,39-34+.
What are the key properties of 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 1159.53 g/mol, XLogP of 24.69, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-[(E)-2-[4-[2-methyl-10-(4-methylphenyl)-6-octoxyanthracen-9-yl]phenyl]ethenyl]-5-[(E)-prop-1-enyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 20710143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).